3-methyl-3-[(3-methylpentan-3-yl)disulfanyl]pentane

• ChemBase ID: 107507
• Molecular Formular: C12H26S2
• Molecular Mass: 234.46484
• Monoisotopic Mass: 234.14759283
• SMILES: CCC(C)(CC)SSC(C)(CC)CC
• Canonical SMILES: CCC(SSC(CC)(CC)C)(CC)C
• InChI: InChI=1S/C12H26S2/c1-7-11(5,8-2)13-14-12(6,9-3)10-4/h7-10H2,1-6H3
• InChIKey: TXQFWCYFQDWNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[(3-methylpentan-3-yl)disulfanyl]pentane
• IUPAC Traditional name: 3-methyl-3-[(3-methylpentan-3-yl)disulfanyl]pentane
• Synonyms: DI-tert-HEXYL DISULFIDE

Database IDs

• PubChem SID: 162106082
• PubChem CID: 24884333

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.393319
• LogD (pH = 7.4): 5.393319
• Log P: 5.393319
• Molar Refractivity: 72.6876 cm^3
• Polarizability: 29.042034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204009

MP Biomedicals Rare Chemical collection